CAS 39917-38-9 1-Acetyl-3-hydroxyadamantane (HCID 591896)

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Basic information

CAS: 39917-38-9
Standard SMILES: CC(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: ISGGLYJERYAKTR-UHFFFAOYSA-N
Molecular formula: C12H18O2
Average molar mass: 194.27 g/mol
Monoisotopic mass: 194.13067982

Overview

structure given in first source

Names & identifiers

Preferred name: 1-Acetyl-3-hydroxyadamantane
IUPAC: 1-(3-hydroxy-1-adamantyl)ethanone
English name: 1-(3-Hydroxy-adamantan-1-yl)-ethanone
Molecular formula: C12H18O2
Molecular weight: 194.27

Names & synonyms

1-acetyl-3-hydroxyadamantaneRefChem:90745739917-38-91-(3-Hydroxy-1-adamantyl)ethanone1-(3-HYDROXYADAMANTAN-1-YL)ETHANONE1-(3-Hydroxy-adamantan-1-yl)-ethanone1-acetyl-3-adamantanol3-Hydroxy-1-Acetyladamantane1-(3-HYDROXYADAMANTAN-1-YL)ETHAN-1-ONEMFCD03147416Vildagliptin Impurity 621-hydroxy-3-acetyladamantane

Show more names

Saxaint-NValine Impurity 73-Hydroxy-1-Acetyl Adamantane3-Hydroxy-1-adamantanyl ketone, 98%3-hydroxy-1-adamantyl methyl ketone,95%

1-((1r,3s,5R,7S)-3-hydroxyadamantan-1-yl)ethanoneSCHEMBL5346781DTXSID50343737PBA917383-hydroxy-1-adamantyl methyl ketoneAKOS000116379AKOS0168442721-(3-Hydroxy-1-adamantyl)ethanone #

Database identifiers

CAS: 39917-38-9
PubChem CID: 591896
DTXSID: DTXSID50343737

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 281

Physicochemical properties

storage temp.: 2 · 2-8°C
InChI: InChI=1S/C12H18O2/c1-8(13)11-3-9-2-10(4-11)6-12(14,5-9)7-11/h9-10,14H,2-7H2,1H3
InChIKey: ISGGLYJERYAKTR-UHFFFAOYSA-N
SMILES: C(=O)(C12CC3CC(CC(O)(C3)C1)C2)C
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338
HS Code: 2902190000 · 2902190000

Safety & regulation

Safety data

hs_code: 2902190000
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications

Uses1-(3-Hydroxy-1-adamantyl)ethanone is used as a reactant in the insertion reaction of adamantanes with dimethyldioxirane. It can also be used in the synthesis of metabolites of rimantadine, an antiviral drug.